1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

C192H218F12O16S6+6 — CID 158102359

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26F2O2.C21H21S.4C18H15S.3C14H20F2O3.C14H20F2O2.C12H15OS.C10H16F2O2/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h3-6,15-16H,7-13H2,1-2H3;4-15H,1-3H3;4*1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;1-3,6-7H,4-5,8-10H2;8H,2-7H2,1H3/q;5*+1;;;;;+1;
InChIKeyFPKOKYVEERDMMD-UHFFFAOYSA-N
MW3202.22 g/mol
LogP45.86
Rot. Bonds37

About 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (PubChem CID 158102359) has the molecular formula C192H218F12O16S6+6 and a molecular weight of 3202.22 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
PubChem CID158102359
Molecular FormulaC192H218F12O16S6+6
Molecular Weight3202.22 g/mol
Exact Mass3199.43
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26F2O2.C21H21S.4C18H15S.3C14H20F2O3.C14H20F2O2.C12H15OS.C10H16F2O2/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h3-6,15-16H,7-13H2,1-2H3;4-15H,1-3H3;4*1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;1-3,6-7H,4-5,8-10H2;8H,2-7H2,1H3/q;5*+1;;;;;+1;
InChIKeyFPKOKYVEERDMMD-UHFFFAOYSA-N
XLogP45.86
TPSA235.56 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003202.22
LogP ≤ 545.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (CID 158102359) is 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The InChIKey is FPKOKYVEERDMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O2.C21H21S.4C18H15S.3C14H20F2O3.C14H20F2O2.C12H15OS.C10H16F2O2/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8/h3-6,15-16H,7-13H2,1-2H3;4-15H,1-3H3;4*1-15H;3*9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;1-3,6-7H,4-5,8-10H2;8H,2-7H2,1H3/q;5*+1;;;;;+1;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium has a molecular weight of 3202.22 g/mol, XLogP of 45.86, 37 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 158102359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).